2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid

C15H17N3O2S — CID 69193587

IUPAC2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESCN1CCN(c2nc(-c3ccccc3C(=O)O)cs2)CC1
InChIInChI=1S/C15H17N3O2S/c1-17-6-8-18(9-7-17)15-16-13(10-21-15)11-4-2-3-5-12(11)14(19)20/h2-5,10H,6-9H2,1H3,(H,19,20)
InChIKeyOHHWBKSIEUJFAL-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.26
Rot. Bonds3

About 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid

2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 69193587) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID69193587
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESCN1CCN(c2nc(-c3ccccc3C(=O)O)cs2)CC1
InChIInChI=1S/C15H17N3O2S/c1-17-6-8-18(9-7-17)15-16-13(10-21-15)11-4-2-3-5-12(11)14(19)20/h2-5,10H,6-9H2,1H3,(H,19,20)
InChIKeyOHHWBKSIEUJFAL-UHFFFAOYSA-N
XLogP2.26
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid (CID 69193587) is 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid is CN1CCN(c2nc(-c3ccccc3C(=O)O)cs2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is OHHWBKSIEUJFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-17-6-8-18(9-7-17)15-16-13(10-21-15)11-4-2-3-5-12(11)14(19)20/h2-5,10H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid?
2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 303.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 69193587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).